EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	SQPJEYFWFWRQGM-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)SCCCCCCCCSP(=O)(OCC)OCC
InChI	InChI=1S/C16H36O6P2S2/c1-5-19-23(17,20-6-2)25-15-13-11-9-10-12-14-16-26-24(18,21-7-3)22-8-4/h5-16H2,1-4H3

InChI Key

SQPJEYFWFWRQGM-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)SCCCCCCCCSP(=O)(OCC)OCC

InChI

InChI=1S/C16H36O6P2S2/c1-5-19-23(17,20-6-2)25-15-13-11-9-10-12-14-16-26-24(18,21-7-3)22-8-4/h5-16H2,1-4H3

Property Name	Value
Molecular Formula	C16H36O6P2S2
Molecular Weight	450.53
AlogP	4.47
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	19.0
Polar Surface Area	141.28
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H36O6P2S2

Molecular Weight

450.53

AlogP

4.47

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

19.0

Polar Surface Area

141.28

Heavy Atoms

26.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	330780	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

330780

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Drosophila melanogaster	-	4840	-	-	-
Musca domestica	-	330780	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Drosophila melanogaster

4840

Musca domestica

330780

Resources	Reference
ChEMBL	CHEMBL2252844
PubChem	76311955

Resources

Reference

ChEMBL

CHEMBL2252844

PubChem

76311955

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

O,O,O',O'-TETRAETHYL S,S'-OCTANE-1,8-DIYL DIPHOSPHOROTHIOATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References